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Sökning: WFRF:(Varnek Alexandre) > CERAPP :

  • Mansouri, KamelNational Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA (författare)

CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

  • Artikel/kapitelEngelska2016

Förlag, utgivningsår, omfång ...

  • Environmental Health Perspectives,2016
  • electronicrdacarrier

Nummerbeteckningar

  • LIBRIS-ID:oai:DiVA.org:umu-120258
  • https://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-120258URI
  • https://doi.org/10.1289/ehp.1510267DOI

Kompletterande språkuppgifter

  • Språk:engelska
  • Sammanfattning på:engelska

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Klassifikation

  • Ämneskategori:ref swepub-contenttype
  • Ämneskategori:art swepub-publicationtype

Anmärkningar

  • BACKGROUND: Humans are exposed to thousands of man-made chemicals in the environment. Some chemicals mimic natural endocrine hormones and, thus, have the potential to be endocrine disruptors. Most of these chemicals have never been tested for their ability to interact with the estrogen receptor (ER). Risk assessors need tools to prioritize chemicals for evaluation in costly in vivo tests, for instance, within the U.S. EPA Endocrine Disruptor Screening Program. OBJECTIVES: We describe a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity Prediction Project) and demonstrate the efficacy of using predictive computational models trained on high-throughput screening data to evaluate thousands of chemicals for ER-related activity and prioritize them for further testing. METHODS: CERAPP combined multiple models developed in collaboration with 17 groups in the United States and Europe to predict ER activity of a common set of 32,464 chemical structures. Quantitative structure-activity relationship models and docking approaches were employed, mostly using a common training set of 1,677 chemical structures provided by the U.S. EPA, to build a total of 40 categorical and 8 continuous models for binding, agonist, and antagonist ER activity. All predictions were evaluated on a set of 7,522 chemicals curated from the literature. To overcome the limitations of single models, a consensus was built by weighting models on scores based on their evaluated accuracies. RESULTS: Individual model scores ranged from 0.69 to 0.85, showing high prediction reliabilities. Out of the 32,464 chemicals, the consensus model predicted 4,001 chemicals (12.3%) as high priority actives and 6,742 potential actives (20.8%) to be considered for further testing.CONCLUSION: This project demonstrated the possibility to screen large libraries of chemicals using a consensus of different in silico approaches. This concept will be applied in future projects related to other end points.

Ämnesord och genrebeteckningar

Biuppslag (personer, institutioner, konferenser, titlar ...)

  • Abdelaziz, AhmedInstitute of Structural Biology, Helmholtz Zentrum Muenchen – German Research Center for Environmental Health (GmbH), Munich, Germany (författare)
  • Rybacka, AleksandraUmeå universitet,Kemiska institutionen(Swepub:umu)alry0007 (författare)
  • Roncaglioni, AlessandraEnvironmental Chemistry and Toxicology Laboratory, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy (författare)
  • Tropsha, AlexanderLaboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA (författare)
  • Varnek, AlexandreLaboratoire de Chemoinformatique, University of Strasbourg, Strasbourg, France (författare)
  • Zakharov, AlexeyNational Cancer Institute, National Institutes of Health, Bethesda, Maryland, USA (författare)
  • Worth, AndrewInstitute for Health and Consumer Protection (IHCP), Joint Research Centre of the European Commission in Ispra, Ispra, Italy (författare)
  • Richard, Ann M.National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA (författare)
  • Grulke, Christopher M.National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA (författare)
  • Trisciuzzi, DanielaDepartment of Pharmacy-Drug Sciences, University of Bari, Bari, Italy (författare)
  • Fourches, DenisLaboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA (författare)
  • Horvath, DragosLaboratoire de Chemoinformatique, University of Strasbourg, Strasbourg, France (författare)
  • Benfenati, EmilioEnvironmental Chemistry and Toxicology Laboratory, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy (författare)
  • Muratov, EugeneLaboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA (författare)
  • Wedebye, Eva BayNational Food Institute, Division of Toxicology and Risk Assessment, Technical University of Denmark, Copenhagen, Denmark (författare)
  • Grisoni, FrancescaMilano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, Italy (författare)
  • Mangiatordi, Giuseppe F.Department of Pharmacy-Drug Sciences, University of Bari, Bari, Italy (författare)
  • Incisivo, Giuseppina M.Environmental Chemistry and Toxicology Laboratory, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy (författare)
  • Hong, HuixiaoNational Center for Toxicological Research, Division of Bioinformatics and Biostatistics, U.S. Food and Drug Administration, Jefferson, Arizona, USA (författare)
  • Ng, Hui W.National Center for Toxicological Research, Division of Bioinformatics and Biostatistics, U.S. Food and Drug Administration, Jefferson, Arizona, USA (författare)
  • Tetko, Igor V.Institute of Structural Biology, Helmholtz Zentrum Muenchen – German Research Center for Environmental Health (GmbH), Munich, Germany (författare)
  • Balabin, IlyaHigh Performance Computing, Lockheed Martin, Research Triangle Park, North Carolina, USA (författare)
  • Kancherla, JayaramNational Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA (författare)
  • Shen, JieResearch Institute for Fragrance Materials, Inc., Woodcliff Lake, New Jersey, USA (författare)
  • Burton, JulienInstitute for Health and Consumer Protection (IHCP), Joint Research Centre of the European Commission in Ispra, Ispra, Italy (författare)
  • Nicklaus, MarcNational Cancer Institute, National Institutes of Health, Bethesda, Maryland, USA (författare)
  • Cassotti, MatteoMilano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, Italy (författare)
  • Nikolov, Nikolai G.National Food Institute, Division of Toxicology and Risk Assessment, Technical University of Denmark, Copenhagen, Denmark (författare)
  • Nicolotti, OrazioDepartment of Pharmacy-Drug Sciences, University of Bari, Bari, Italy (författare)
  • Andersson, Patrik L.Umeå universitet,Kemiska institutionen(Swepub:umu)paan0001 (författare)
  • Zang, QingdaIntegrated Laboratory Systems, Inc., Research Triangle Park, North Carolina, USA (författare)
  • Politi, ReginaLaboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA (författare)
  • Beger, Richard D.National Center for Toxicological Research, Division of Systems Biology, U.S. Food and Drug Administration, Jefferson, Arizona, USA (författare)
  • Todeschini, RobertoMilano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, Italy (författare)
  • Huang, RuiliNational Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, Maryland, USA (författare)
  • Farag, SherifLaboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA (författare)
  • Rosenberg, Sine A.National Food Institute, Division of Toxicology and Risk Assessment, Technical University of Denmark, Copenhagen, Denmark (författare)
  • Slavov, SvetoslavNational Center for Toxicological Research, Division of Systems Biology, U.S. Food and Drug Administration, Jefferson, Arizona, USA (författare)
  • Hu, XinNational Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, Maryland, USA (författare)
  • Judson, Richard S.National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA (författare)
  • National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USAInstitute of Structural Biology, Helmholtz Zentrum Muenchen – German Research Center for Environmental Health (GmbH), Munich, Germany (creator_code:org_t)

Sammanhörande titlar

  • Ingår i:Journal of Environmental Health Perspectives: Environmental Health Perspectives124:7, s. 1023-10330091-67651552-9924

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